4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide

C75H66Cl3F3N12O6 — CID 160964311

IUPAC4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)c(F)c1)N1CCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)c(F)c1)N1CCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)c(F)c1)N1CCCCC1
InChIInChI=1S/C26H24ClFN4O2.C25H22ClFN4O2.C24H20ClFN4O2/c27-18-9-11-19(12-10-18)30-26(34)21-6-2-3-7-23(21)31-25(33)20-13-8-17(16-22(20)28)24(29)32-14-4-1-5-15-32;26-17-8-10-18(11-9-17)29-25(33)20-5-1-2-6-22(20)30-24(32)19-12-7-16(15-21(19)27)23(28)31-13-3-4-14-31;25-16-7-9-17(10-8-16)28-24(32)19-4-1-2-5-21(19)29-23(31)18-11-6-15(14-20(18)26)22(27)30-12-3-13-30/h2-3,6-13,16,29H,1,4-5,14-15H2,(H,30,34)(H,31,33);1-2,5-12,15,28H,3-4,13-14H2,(H,29,33)(H,30,32);1-2,4-11,14,27H,3,12-13H2,(H,28,32)(H,29,31)/b29-24-;28-23-;27-22-
InChIKeySXKJINHQDDRRRZ-JDWNMKBQSA-N
MW1394.78 g/mol
LogP16.21
Rot. Bonds15

About 4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide

4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide (PubChem CID 160964311) has the molecular formula C75H66Cl3F3N12O6 and a molecular weight of 1394.78 g/mol. Its IUPAC name is 4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide.

Molecular Properties

Compound Name4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide
PubChem CID160964311
Molecular FormulaC75H66Cl3F3N12O6
Molecular Weight1394.78 g/mol
Exact Mass1392.42
IUPAC Name4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)c(F)c1)N1CCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)c(F)c1)N1CCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)c(F)c1)N1CCCCC1
InChIInChI=1S/C26H24ClFN4O2.C25H22ClFN4O2.C24H20ClFN4O2/c27-18-9-11-19(12-10-18)30-26(34)21-6-2-3-7-23(21)31-25(33)20-13-8-17(16-22(20)28)24(29)32-14-4-1-5-15-32;26-17-8-10-18(11-9-17)29-25(33)20-5-1-2-6-22(20)30-24(32)19-12-7-16(15-21(19)27)23(28)31-13-3-4-14-31;25-16-7-9-17(10-8-16)28-24(32)19-4-1-2-5-21(19)29-23(31)18-11-6-15(14-20(18)26)22(27)30-12-3-13-30/h2-3,6-13,16,29H,1,4-5,14-15H2,(H,30,34)(H,31,33);1-2,5-12,15,28H,3-4,13-14H2,(H,29,33)(H,30,32);1-2,4-11,14,27H,3,12-13H2,(H,28,32)(H,29,31)/b29-24-;28-23-;27-22-
InChIKeySXKJINHQDDRRRZ-JDWNMKBQSA-N
XLogP16.21
TPSA255.87 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.78
LogP ≤ 516.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728023
5-chloro-N-(4-chlorophenyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide
CID 147923757
4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide
CID 18727742
N-(4-chlorophenyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728034
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide
CID 158752866
2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)benzamide;methane
CID 158382670
CID 89305448
CID 89305448
5-chloro-N-(4-chlorophenyl)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
CID 158539100
5-fluoro-N-(4-methylphenyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 89063340
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide
CID 59089751
2-fluoro-N-[2-[[5-(iodomethyl)-2-pyridinyl]carbamoyl]phenyl]-4-(thiomorpholine-4-carboximidoyl)benzamide
CID 89387203
2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)-3-methoxybenzamide
CID 159611995

Frequently Asked Questions

What is the IUPAC name of 4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide?
The IUPAC name of 4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide (CID 160964311) is 4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide.
What is the SMILES notation for 4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide?
The canonical SMILES for 4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)c(F)c1)N1CCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)c(F)c1)N1CCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)c(F)c1)N1CCCCC1.
What is the InChIKey of 4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide?
The InChIKey is SXKJINHQDDRRRZ-JDWNMKBQSA-N. The full InChI is InChI=1S/C26H24ClFN4O2.C25H22ClFN4O2.C24H20ClFN4O2/c27-18-9-11-19(12-10-18)30-26(34)21-6-2-3-7-23(21)31-25(33)20-13-8-17(16-22(20)28)24(29)32-14-4-1-5-15-32;26-17-8-10-18(11-9-17)29-25(33)20-5-1-2-6-22(20)30-24(32)19-12-7-16(15-21(19)27)23(28)31-13-3-4-14-31;25-16-7-9-17(10-8-16)28-24(32)19-4-1-2-5-21(19)29-23(31)18-11-6-15(14-20(18)26)22(27)30-12-3-13-30/h2-3,6-13,16,29H,1,4-5,14-15H2,(H,30,34)(H,31,33);1-2,5-12,15,28H,3-4,13-14H2,(H,29,33)(H,30,32);1-2,4-11,14,27H,3,12-13H2,(H,28,32)(H,29,31)/b29-24-;28-23-;27-22-.
What are the key properties of 4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide?
4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide has a molecular weight of 1394.78 g/mol, XLogP of 16.21, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide is sourced from PubChem (CID 160964311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).